trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol

C24H24FN3O3S — CID 134182525

IUPACtrans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC(C)(C)[C@@H]5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C24H24FN3O3S/c1-12-7-13(21-16(8-12)27-20(30-4)11-26-21)23-28-15-9-14(25)18(10-19(15)32-23)31-17-5-6-24(2,3)22(17)29/h7-11,17,22,29H,5-6H2,1-4H3/t17-,22-/m1/s1
InChIKeyVXGNYJPRHGMVNZ-VGOFRKELSA-N
MW453.54 g/mol
LogP5.29
Rot. Bonds4

About trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol

trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol (PubChem CID 134182525) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol
PubChem CID134182525
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Nametrans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC(C)(C)[C@@H]5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C24H24FN3O3S/c1-12-7-13(21-16(8-12)27-20(30-4)11-26-21)23-28-15-9-14(25)18(10-19(15)32-23)31-17-5-6-24(2,3)22(17)29/h7-11,17,22,29H,5-6H2,1-4H3/t17-,22-/m1/s1
InChIKeyVXGNYJPRHGMVNZ-VGOFRKELSA-N
XLogP5.29
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol?
The IUPAC name of trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol (CID 134182525) is trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol.
What is the SMILES notation for trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol?
The canonical SMILES for trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC(C)(C)[C@@H]5O)cc4s3)cc(C)cc2n1.
What is the InChIKey of trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol?
The InChIKey is VXGNYJPRHGMVNZ-VGOFRKELSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-12-7-13(21-16(8-12)27-20(30-4)11-26-21)23-28-15-9-14(25)18(10-19(15)32-23)31-17-5-6-24(2,3)22(17)29/h7-11,17,22,29H,5-6H2,1-4H3/t17-,22-/m1/s1.
What are the key properties of trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol?
trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol has a molecular weight of 453.54 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentan-1-ol is sourced from PubChem (CID 134182525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).